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35351-32-7 molecular structure
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methyl 5-(chloromethyl)-2-methylfuran-3-carboxylate

ChemBase ID: 231584
Molecular Formular: C8H9ClO3
Molecular Mass: 188.60826
Monoisotopic Mass: 188.02402183
SMILES and InChIs

SMILES:
c1(c(oc(c1)CCl)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(oc1C)CCl
InChI:
InChI=1S/C8H9ClO3/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3H,4H2,1-2H3
InChIKey:
DFCNNNDDPZDIOT-UHFFFAOYSA-N

Cite this record

CBID:231584 http://www.chembase.cn/molecule-231584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(chloromethyl)-2-methylfuran-3-carboxylate
IUPAC Traditional name
methyl 5-(chloromethyl)-2-methylfuran-3-carboxylate
Synonyms
5-Chloromethyl-2-methyl-furan-3-carboxylic acid methyl ester
CAS Number
35351-32-7
MDL Number
MFCD03982628
PubChem SID
164287494
PubChem CID
5100613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05451 external link Add to cart Please log in.
Data Source Data ID
PubChem 5100613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8237728  LogD (pH = 7.4) 1.8237728 
Log P 1.8237728  Molar Refractivity 45.4908 cm3
Polarizability 17.163921 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.348 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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